"...ssh:/git@developer.sourcefind.cn:2222/tsoc/openmm.git" did not exist on "e4beb29036cc2fc93c9be08c4e4651ecc24576c7"
Commit 98771719 authored by Mark Friedrichs's avatar Mark Friedrichs
Browse files

Minor mod for torsion-torsion

parent b6790d94
...@@ -301,7 +301,7 @@ int AmoebaReferenceTorsionTorsionForce::checkTorsionSign( ...@@ -301,7 +301,7 @@ int AmoebaReferenceTorsionTorsionForce::checkTorsionSign(
RealOpenMM volume = deltaR[CA][0]*( deltaR[CB][1]*deltaR[CD][2] - deltaR[CB][2]*deltaR[CD][1] ) + RealOpenMM volume = deltaR[CA][0]*( deltaR[CB][1]*deltaR[CD][2] - deltaR[CB][2]*deltaR[CD][1] ) +
deltaR[CB][0]*( deltaR[CD][1]*deltaR[CA][2] - deltaR[CD][2]*deltaR[CA][1] ) + deltaR[CB][0]*( deltaR[CD][1]*deltaR[CA][2] - deltaR[CD][2]*deltaR[CA][1] ) +
deltaR[CD][0]*( deltaR[CA][1]*deltaR[CB][2] - deltaR[CA][2]*deltaR[CB][1] ); deltaR[CD][0]*( deltaR[CA][1]*deltaR[CB][2] - deltaR[CA][2]*deltaR[CB][1] );
return (volume >= zero ? one : -one); return (volume >= zero ? one : -one);
} }
...@@ -430,7 +430,7 @@ RealOpenMM AmoebaReferenceTorsionTorsionForce::calculateTorsionTorsionIxn( const ...@@ -430,7 +430,7 @@ RealOpenMM AmoebaReferenceTorsionTorsionForce::calculateTorsionTorsionIxn( const
} else { } else {
sign = one; sign = one;
} }
// bicubic interpolation // bicubic interpolation
RealOpenMM corners[2][2]; RealOpenMM corners[2][2];
...@@ -575,7 +575,7 @@ RealOpenMM AmoebaReferenceTorsionTorsionForce::calculateForceAndEnergy( int numT ...@@ -575,7 +575,7 @@ RealOpenMM AmoebaReferenceTorsionTorsionForce::calculateForceAndEnergy( int numT
RealVec forces[5]; RealVec forces[5];
RealVec* chiralCheckAtom; RealVec* chiralCheckAtom;
if( chiralCheckAtomIndex >= 0 ){ if( chiralCheckAtomIndex > -1 ){
chiralCheckAtom = &posData[chiralCheckAtomIndex]; chiralCheckAtom = &posData[chiralCheckAtomIndex];
} else { } else {
chiralCheckAtom = NULL; chiralCheckAtom = NULL;
......
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